1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea

C16H18F2N6O — CID 90544036

IUPAC1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCN1CCN(c2cc(NC(=O)Nc3ccc(F)c(F)c3)ncn2)CC1
InChIInChI=1S/C16H18F2N6O/c1-23-4-6-24(7-5-23)15-9-14(19-10-20-15)22-16(25)21-11-2-3-12(17)13(18)8-11/h2-3,8-10H,4-7H2,1H3,(H2,19,20,21,22,25)
InChIKeyPKKFJIAASPWTLS-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.15
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea

1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea (PubChem CID 90544036) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
PubChem CID90544036
Molecular FormulaC16H18F2N6O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCN1CCN(c2cc(NC(=O)Nc3ccc(F)c(F)c3)ncn2)CC1
InChIInChI=1S/C16H18F2N6O/c1-23-4-6-24(7-5-23)15-9-14(19-10-20-15)22-16(25)21-11-2-3-12(17)13(18)8-11/h2-3,8-10H,4-7H2,1H3,(H2,19,20,21,22,25)
InChIKeyPKKFJIAASPWTLS-UHFFFAOYSA-N
XLogP2.15
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545478
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544025
1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390
1-(3-chloro-4-fluorophenyl)-3-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]urea
CID 90546264
1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 57465551
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543726
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
6-(4-acetylpiperazin-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109345988
1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544748

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea (CID 90544036) is 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea is CN1CCN(c2cc(NC(=O)Nc3ccc(F)c(F)c3)ncn2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The InChIKey is PKKFJIAASPWTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O/c1-23-4-6-24(7-5-23)15-9-14(19-10-20-15)22-16(25)21-11-2-3-12(17)13(18)8-11/h2-3,8-10H,4-7H2,1H3,(H2,19,20,21,22,25).
What are the key properties of 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea has a molecular weight of 348.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 90544036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).